PubChemLite - Chembl107170 (C34H39N3O2S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CCCC2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)S(=O)(=O)C5=CC=C(S5)C6=CC=CC=N6

InChI

InChI=1S/C34H39N3O2S2/c38-41(39,34-18-17-33(40-34)32-16-7-8-21-35-32)37-25-30(31(26-37)29-14-5-2-6-15-29)24-36-22-19-28(20-23-36)13-9-12-27-10-3-1-4-11-27/h1-8,10-11,14-18,21,28,30-31H,9,12-13,19-20,22-26H2/t30-,31+/m0/s1

InChIKey

IMKUHYXVQQEXJP-IOWSJCHKSA-N

Compound name

2-[5-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]sulfonylthiophen-2-yl]pyridine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	586.25563	238.6
[M+Na]+	608.23757	242.4
[M-H]-	584.24107	251.4
[M+NH4]+	603.28217	241.5
[M+K]+	624.21151	233.6
[M+H-H2O]+	568.24561	228.3
[M+HCOO]-	630.24655	242.8
[M+CH3COO]-	644.26220	242.9
[M+Na-2H]-	606.22302	230.7
[M]+	585.24780	236.5
[M]-	585.24890	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.25563

238.6

[M+Na]+

608.23757

242.4

[M-H]-

584.24107

251.4

[M+NH4]+

603.28217

241.5

[M+K]+

624.21151

233.6

[M+H-H2O]+

568.24561

228.3

[M+HCOO]-

630.24655

242.8

[M+CH3COO]-

644.26220

242.9

[M+Na-2H]-

606.22302

230.7

[M]+

585.24780

236.5

[M]-

585.24890

236.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl107170

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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